7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione

C19H14ClFN4O3 — CID 53005967

IUPAC7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
SMILESCC(C)n1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccc(F)c(Cl)c4)n3)ccc21
InChIInChI=1S/C19H14ClFN4O3/c1-9(2)25-15-6-4-10(8-14(15)22-17(26)19(25)27)16-23-18(28-24-16)11-3-5-13(21)12(20)7-11/h3-9H,1-2H3,(H,22,26)
InChIKeyRIAYFQZQXNLWPY-UHFFFAOYSA-N
MW400.80 g/mol
LogP3.78
Rot. Bonds3

About 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione

7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione (PubChem CID 53005967) has the molecular formula C19H14ClFN4O3 and a molecular weight of 400.80 g/mol. Its IUPAC name is 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
PubChem CID53005967
Molecular FormulaC19H14ClFN4O3
Molecular Weight400.80 g/mol
Exact Mass400.07
IUPAC Name7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
SMILESCC(C)n1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccc(F)c(Cl)c4)n3)ccc21
InChIInChI=1S/C19H14ClFN4O3/c1-9(2)25-15-6-4-10(8-14(15)22-17(26)19(25)27)16-23-18(28-24-16)11-3-5-13(21)12(20)7-11/h3-9H,1-2H3,(H,22,26)
InChIKeyRIAYFQZQXNLWPY-UHFFFAOYSA-N
XLogP3.78
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione (CID 53005967) is 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione is CC(C)n1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccc(F)c(Cl)c4)n3)ccc21.
What is the InChIKey of 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The InChIKey is RIAYFQZQXNLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O3/c1-9(2)25-15-6-4-10(8-14(15)22-17(26)19(25)27)16-23-18(28-24-16)11-3-5-13(21)12(20)7-11/h3-9H,1-2H3,(H,22,26).
What are the key properties of 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione has a molecular weight of 400.80 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53005967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).